5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium

C26H18ClF6N11O — CID 167421620

About 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (PubChem CID 167421620) has the molecular formula C26H18ClF6N11O and a molecular weight of 649.95 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167421620
• Molecular Formula: C26H18ClF6N11O
• Molecular Weight: 649.95 g/mol
• Exact Mass: 649.13
• IUPAC Name: 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
• SMILES: Cn1ncnc1-c1cnn([C@@H](Cc2ccn(C(F)F)n2)c2ccc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
• InChI: InChI=1S/C26H18ClF6N11O/c1-40-24(34-13-36-40)15-9-35-42(10-15)20(8-16-6-7-41(38-16)25(29)30)18-4-2-14(11-44(18)45)22-19(5-3-17(27)23(22)28)43-12-21(37-39-43)26(31,32)33/h2-7,9-13,20,25H,8H2,1H3/t20-/m0/s1
• InChIKey: KYJLWIPWEMMDAC-FQEVSTJZSA-N
• XLogP: 4.79
• TPSA: 124.00 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.95
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (CID 167421620) is 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is Cn1ncnc1-c1cnn([C@@H](Cc2ccn(C(F)F)n2)c2ccc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)c[n+]2[O-])c1.

What is the InChIKey of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

The InChIKey is KYJLWIPWEMMDAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H18ClF6N11O/c1-40-24(34-13-36-40)15-9-35-42(10-15)20(8-16-6-7-41(38-16)25(29)30)18-4-2-14(11-44(18)45)22-19(5-3-17(27)23(22)28)43-12-21(37-39-43)26(31,32)33/h2-7,9-13,20,25H,8H2,1H3/t20-/m0/s1.

What are the key properties of 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 649.95 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1S)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).